Bravo-Ferreira José F S, Cowburn David, Khoo Yuehaw, Singer Amit
PACM, Princeton University, NJ 08540.
Departments of Biochemistry and of Physiology and Biophysics, Albert Einstein College of Medicine, NY 10461.
J Glob Optim. 2022 May;83(1):3-28. doi: 10.1007/s10898-021-01004-3. Epub 2021 Mar 11.
Nuclear Magnetic Resonance (NMR) Spectroscopy is the second most used technique (after X-ray crystallography) for structural determination of proteins. A computational challenge in this technique involves solving a discrete optimization problem that assigns the resonance frequency to each atom in the protein. This paper introduces LIAN (LInear programming Assignment for NMR), a novel linear programming formulation of the problem which yields state-of-the-art results in simulated and experimental datasets.
核磁共振（NMR）光谱学是用于蛋白质结构测定的第二大常用技术（仅次于X射线晶体学）。该技术中的一个计算挑战涉及解决一个离散优化问题，即给蛋白质中的每个原子分配共振频率。本文介绍了LIAN（用于NMR的线性规划分配），这是该问题的一种新颖的线性规划公式，在模拟和实验数据集中均产生了领先的结果。
